Molecule card · MolClass #39385
4263753
4263753: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4263753Mitochondrial Fusion · compound_name
- MolClass ID
- 39385
- InChIKey
- RLNFFDPZAZFRAW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)NC(=O)NC3=C(C)N(c2ccccc2)C(=O)N3(C))Cl
- Standard InChI
- InChI=1S/C19H19ClN4O3/c1-12-17(23(2)19(26)24(12)13-7-5-4-6-8-13)22-18(25)21-16-11-14(27-3)9-10-15(16)20/h4-11H,1-3H3,(H2,21,22,25)
- Stored Murcko scaffold
- n1cn(cc1N[CH]Nc2ccccc2)-c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 14733827#45029
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.833 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.991
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4263753